Basic information
- CAS
667880-48-0- Standard SMILES
Cc1cc(C=C2C(=N)N3N=C(SCCOc4ccccc4)SC3=NC2=O)c(C)n1-c1cccc(C(F)(F)F)c1- InChIKey
VEMCUNGXEHHOJH-UHFFFAOYSA-N- Molecular formula
- C27H22F3N5O2S2
- Average molar mass
- 569.6 g/mol
Names & identifiers
- Preferred name
- 6-[[2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-imino-2-(2-phenoxyethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- IUPAC
- 6-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-imino-2-(2-phenoxyethylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- English name
- 6-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)-5-imino-2-[(2-phenoxyethyl)sulfanyl]-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
- Molecular formula
- C27H22F3N5O2S2
- Molecular weight
- 569.62
Names & synonyms
6-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)-5-imino-2-[(2-phenoxyethyl)sulfanyl]-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Database identifiers
- CAS
667880-48-0
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Boiling point
- 659.36 · 659.360±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.435 · 1.435±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -5.532 · -5.532±0.70(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…